Chemical Components in the PDB

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ECR : Summary

Code

ECR

One-letter code

X

Molecule name

2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol

Formula

C12 H9 F N4 O

Formal charge

0

Molecular weight

244.224 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1cc(n2ccnc2)c3c(F)ccc(O)c3n1
SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(cc(nc2c1O)N)n3ccnc3)F
Canonical SMILES CACTVS 3.385 Nc1cc(n2ccnc2)c3c(F)ccc(O)c3n1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c2c(cc(nc2c1O)N)n3ccnc3)F

IUPAC InChI

InChI=1S/C12H9FN4O/c13-7-1-2-9(18)12-11(7)8(5-10(14)16-12)17-4-3-15-6-17/h1-6,18H,(H2,14,16)

IUPAC InChI key

GTPKCMGAPYYKBH-UHFFFAOYSA-N
ECR

wwPDB Information

Atom count

27 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-12-10

Last modified at

2020-12-04

Status

Released

Obsoleted

Not Assigned